Computational Modeling of the Conformation-Dependent Atmospheric Reactivity of Criegee Intermediates
Keith T. Kuwata
Abstract:The impacts of Criegee intermediates (CIs) on atmospheric chemistry depend significantly on the CI conformation. In this Perspective, I highlight examples of how electronic structure and statistical rate theory calculations, in conjunction with experiment, have revealed conformationdependent details of both CI ground-state reactivity and electronic excitation. Calculations using single-reference electronic structure methods and conventional transition state theory have predicted that CIs with syn-alkyl or syn-… Show more
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